Interaction

curated

Interaction Scheme

Molecule

Hexane 1 6 diamine dihydrochloride
hexane diamine dihydrochloride

c = 0.0 — 550.0 µM

Host

Acylic 2 2' %281 4 phenylenebis%28oxy%29%29diacetic acid cucurbituril %28tetrameric glycouril unit%29
CB5a

c = 13.16 µM

Indicator

Acridine 3 6 diamine
Aciridine

c = 17.77 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.60⋅108 ± 1.00⋅107 M-1
Kd =
logKa = 8.2 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -46.83 ± 0.16 -11.19 ± 0.04
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Absorbance
Detailed information about the solvation.
Solvent System Buffer System 20 mM phosphate pH-7.4
Solvents water
Additives Sodium dihydrog... 20.0 mM
Source of Concentration
Total concentration 20.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

L. Isaacs, P. Y. Zavalij, D. Ma, SupraBank 2024, Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts (dataset). https://doi.org/10.34804/supra.20240305511

Link: https://doi.org/10.34804/supra.20240305511
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Ma, P. Y. Zavalij, L. Isaacs, J. Org. Chem. 2010, 75, 4786–4795.

Link: https://doi.org/10.1021/jo100760g
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of hexane diamine dihydrochloride (1.25e-07 M) and CB5a (0 — 2.5e-07 M).